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MMsINC code: MMs03176809

Type: Neutral
Formula: C₁₁H₁₅N₅O₄

SMILES:

O1C(CO)C(CO)C(O)C1n1c2ncnc(N)c2nc1

InChI:

InChI=1/C11H15N5O4/c12-9-7-10(14-3-13-9)16(4-15-7)11-8(19)5(1-17)6(2-18)20-11/h3-6,8,11,17-19H,1-2H2,(H2,12,13,14)/t5-,6+,8+,11+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5997 kcal/mol

Physical Properties
Molecular Weight: 281.272 g/mol	logS: -1.03901	SlogP: -1.6369	Reactive groups: 0

Topological Properties
Globularity: 0.107557	Sterimol/B1: 2.75318	Sterimol/B2: 3.01139	Sterimol/B3: 4.58212
Sterimol/B4: 5.32599	Sterimol/L: 13.7668

Surface and Volume Properties
Accessible surface: 473.115	Positive charged surface: 373.283	Negative charged surface: 99.8316	Volume: 239.875
Hydrophobic surface: 180.051	Hydrophilic surface: 293.064

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 4

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.